(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C27H32BrFN5O7P — CID 149113564

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1)OCC
InChIInChI=1S/C27H32BrFN5O7P/c1-5-40-42(38,41-6-2)15-39-19-8-9-20-21(12-19)34(32-25(20)17(4)35)14-24(36)33-13-18(29)11-22(33)27(37)31-26-16(3)7-10-23(28)30-26/h7-10,12,18,22H,5-6,11,13-15H2,1-4H3,(H,30,31,37)/t18-,22+/m1/s1
InChIKeyQXVMZDFHOVKODG-GCJKJVERSA-N
MW668.46 g/mol
LogP4.88
Rot. Bonds12

About (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 149113564) has the molecular formula C27H32BrFN5O7P and a molecular weight of 668.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID149113564
Molecular FormulaC27H32BrFN5O7P
Molecular Weight668.46 g/mol
Exact Mass667.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1)OCC
InChIInChI=1S/C27H32BrFN5O7P/c1-5-40-42(38,41-6-2)15-39-19-8-9-20-21(12-19)34(32-25(20)17(4)35)14-24(36)33-13-18(29)11-22(33)27(37)31-26-16(3)7-10-23(28)30-26/h7-10,12,18,22H,5-6,11,13-15H2,1-4H3,(H,30,31,37)/t18-,22+/m1/s1
InChIKeyQXVMZDFHOVKODG-GCJKJVERSA-N
XLogP4.88
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 149113564) is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(COc1ccc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3nc(Br)ccc3C)c2c1)OCC.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QXVMZDFHOVKODG-GCJKJVERSA-N. The full InChI is InChI=1S/C27H32BrFN5O7P/c1-5-40-42(38,41-6-2)15-39-19-8-9-20-21(12-19)34(32-25(20)17(4)35)14-24(36)33-13-18(29)11-22(33)27(37)31-26-16(3)7-10-23(28)30-26/h7-10,12,18,22H,5-6,11,13-15H2,1-4H3,(H,30,31,37)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 668.46 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 149113564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).